2-Amino-3,3-dimethylbutanoic acid

HCID 306131CAS 20859-02-3

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Grundinformationen

Standard-SMILES: CC(C)(C)C(N)C(=O)O
InChIKey: NPDBDJFLKKQMCM-UHFFFAOYSA-N
Summenformel: C6H13NO2
Durchschnittliche Molmasse: 131,17 g/mol

Überblick

Tert-butylglycine is a glycine derivative that is glycine with a tertiary butyl group at position 2. It has a role as a metabolite.

Namen und Bezeichner

Bevorzugter Name: 2-Amino-3,3-dimethylbutanoic acid
IUPAC: 2-amino-3,3-dimethylbutanoic acid
Englischer Name: DL-tert-Leucine
Summenformel: C6H13NO2
Molmasse: 131.17

Namen und Synonyme

2-Amino-3,3-dimethylbutanoic acidtert-leucineDTXSID90197039471-50-12-Amino-3,3-dimethylbutyric acid2-AdbaRefChem:463563DTXCID10220353DL-tert-Leucine33105-81-6h-dl-tle-ohtert-butylglycine

Weitere Namen anzeigen

(S)-TERT-LEUCINEH-TLE-OHL-T-LEUCINEL-TLEH-TBU-GLY-OHD-L-TleDL-Tle-OHT-LEUCINE

3-methylvalinedl-tert-butylglycinet-Butylglycine2-Amino-3,3-dimethyl-butyric acidMFCD00065933PS3VJY8XHIh-tbu-dl-gly-ohPseudoleucine

Datenbank-Bezeichner

CAS: 20859-02-3、33105-81-6、471-50-1
PubChem CID: 306131
DTXSID: DTXSID00308412
ChEBI: CHEBI:72770
UNII: PS3VJY8XHI
EC Number: 608-831-6
Nikkaji: J325.090C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: -1,8
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 9
Formalladung: 0
Komplexität: 115

Physikochemische Eigenschaften

Schmelzpunkt: 300 °C · >300 °C (lit.)
Siedepunkt: 242.49 °C · 242.49°C (rough estimate)
Dichte: 1.0975 · 1.0975 (rough estimate)
Brechungsindex: 1.424 · 1.4240 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
Löslichkeit: 2 O: · H2O: 0.1 g/mL, clear, colorless
pka: 2.39 · 2.39±0.12(Predicted)
Aggregatzustand: Solid
Farbe: White to off-white
Wasserlöslichkeit: soluble
BRN: 1721823 · 1721823
Major Application: peptide synthesis
InChI: InChI=1S/C6H13NO2/c1-6(2,3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)
InChIKey: NPDBDJFLKKQMCM-UHFFFAOYSA-N
SMILES: C(O)(=O)C(C(C)(C)C)N
CAS Datenbank: 33105 · 33105-81-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.